Ionic thermal effects on photo-electron emission within time-dependent density-functional theory

被引：2

作者：

Gao, Cong-Zhang ^{[1
]}

Phuong Mai Dinh ^{[1
]}

Reinhard, Paul-Gerhard ^{[2
]}

Suraud, Eric ^{[1
]}

机构：

[1] Univ Toulouse 3, CNRS, Phys Theor Lab, F-31062 Toulouse, France

[2] Univ Erlangen Nurnberg, Inst Theoret Phys, Staudtstr 7, D-91058 Erlangen, Germany

来源：

EUROPEAN PHYSICAL JOURNAL D | 2016年 / 70卷 / 02期

关键词：

SIMPLE METAL-CLUSTERS; PHOTOELECTRON-SPECTROSCOPY; TEMPERATURE-DEPENDENCE; ANGULAR-DISTRIBUTIONS; DYNAMICS; SPECTRA; PHYSICS; ANIONS;

D O I：

10.1140/epjd/e2016-60624-9

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

We study the impact of thermal fluctuations of cluster/molecule shape on photo-electron spectra (PES) and photo-electron angular distributions (PAD) using a detailed time-dependent simulation of the emission dynamics and thermal ionic motion. Basis of the description is time-dependent density-functional theory (TDDFT) coupled to molecular dynamics for ionic motion. Test cases are small Na clusters and the C-3 molecule. For Na clusters, we find that PES signals are rather robust for one-photon processes while large smearing of the pattern are observed at lower frequencies in multi-photon processes. This effect can be related to the typical spectral response of the metal clusters. PAD are generally much more robust than PES. The C-3 molecule produces a greater variety of thermal response. This happens because this molecule has eigenmodes with much different softness.

引用

页数：9

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